CID 13520382

78551-31-2

Structural Information

Molecular Formula

C₉H₁₈N₂O

SMILES

CC(C)CC1C(=O)NCCCN1

InChI

InChI=1S/C9H18N2O/c1-7(2)6-8-9(12)11-5-3-4-10-8/h7-8,10H,3-6H2,1-2H3,(H,11,12)

InChIKey

NISDQXINCGKUDS-UHFFFAOYSA-N

Compound name

3-(2-methylpropyl)-1,4-diazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 170.1419 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.14918	135.9
[M+Na]+	193.13112	138.7
[M-H]-	169.13462	134.5
[M+NH4]+	188.17572	151.0
[M+K]+	209.10506	140.6
[M+H-H2O]+	153.13916	128.7
[M+HCOO]-	215.14010	149.5
[M+CH3COO]-	229.15575	177.8
[M+Na-2H]-	191.11657	138.2
[M]+	170.14135	126.5
[M]-	170.14245	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe